2-[methyl(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 536352
• Molecular Formular: C15H17N3O4S2
• Molecular Mass: 367.44318
• Monoisotopic Mass: 367.06604804
• SMILES: c1(S(=O)(=O)N(Cc2cnccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C15H17N3O4S2/c1-18(9-10-3-2-5-16-7-10)24(21,22)15-13(14(19)20)11-4-6-17-8-12(11)23-15/h2-3,5,7,17H,4,6,8-9H2,1H3,(H,19,20)
• InChIKey: RWASAYIIZUGXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[methyl(pyridin-3-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8343256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6691161
• LogD (pH = 7.4): -1.6873621
• Log P: -1.6241175
• Molar Refractivity: 90.3286 cm^3
• Polarizability: 35.3582 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -0.69
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4